DOE OSTI2020
Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.77 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the seventh Sb+4.33+ site, Sb+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the eighth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.22 Å. In the ninth Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. There are twelve inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the eighth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the ninth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the tenth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the twelfth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.33+ and one P+4.75+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one P+4.75+ atom.